4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid

C39H24N4O2S3 — CID 136868448

IUPAC4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4cccs4)c4ccc([nH]4)c(-c4cccs4)c4nc(c(-c5cccs5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C39H24N4O2S3/c44-39(45)23-9-7-22(8-10-23)35-24-11-13-26(40-24)36(32-4-1-19-46-32)28-15-17-30(42-28)38(34-6-3-21-48-34)31-18-16-29(43-31)37(33-5-2-20-47-33)27-14-12-25(35)41-27/h1-21,40,43H,(H,44,45)/b35-24-,35-25-,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+
InChIKeyFOAYIUOXBUFLAS-XXUAURMFSA-N
MW676.85 g/mol
LogP11.21
Rot. Bonds5

About 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid

4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid (PubChem CID 136868448) has the molecular formula C39H24N4O2S3 and a molecular weight of 676.85 g/mol. Its IUPAC name is 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
PubChem CID136868448
Molecular FormulaC39H24N4O2S3
Molecular Weight676.85 g/mol
Exact Mass676.11
IUPAC Name4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4cccs4)c4ccc([nH]4)c(-c4cccs4)c4nc(c(-c5cccs5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C39H24N4O2S3/c44-39(45)23-9-7-22(8-10-23)35-24-11-13-26(40-24)36(32-4-1-19-46-32)28-15-17-30(42-28)38(34-6-3-21-48-34)31-18-16-29(43-31)37(33-5-2-20-47-33)27-14-12-25(35)41-27/h1-21,40,43H,(H,44,45)/b35-24-,35-25-,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+
InChIKeyFOAYIUOXBUFLAS-XXUAURMFSA-N
XLogP11.21
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 511.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5,10-diphenyl-15,20-dithiophen-2-yl-21,22-dihydroporphyrin
CID 10371773
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline
CID 135847921
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759

Frequently Asked Questions

What is the IUPAC name of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The IUPAC name of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid (CID 136868448) is 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid.
What is the SMILES notation for 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The canonical SMILES for 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4cccs4)c4ccc([nH]4)c(-c4cccs4)c4nc(c(-c5cccs5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
The InChIKey is FOAYIUOXBUFLAS-XXUAURMFSA-N. The full InChI is InChI=1S/C39H24N4O2S3/c44-39(45)23-9-7-22(8-10-23)35-24-11-13-26(40-24)36(32-4-1-19-46-32)28-15-17-30(42-28)38(34-6-3-21-48-34)31-18-16-29(43-31)37(33-5-2-20-47-33)27-14-12-25(35)41-27/h1-21,40,43H,(H,44,45)/b35-24-,35-25-,36-26+,36-28+,37-27+,37-29+,38-30+,38-31+.
What are the key properties of 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid?
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid has a molecular weight of 676.85 g/mol, XLogP of 11.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid is sourced from PubChem (CID 136868448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).